6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one

C18H14FN5O3 — CID 47023811

IUPAC6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C(=O)c1ccc2c(c1)NC(=O)CO2)n1nnc(-c2cccc(F)c2)n1
InChIInChI=1S/C18H14FN5O3/c1-10(24-22-18(21-23-24)12-3-2-4-13(19)7-12)17(26)11-5-6-15-14(8-11)20-16(25)9-27-15/h2-8,10H,9H2,1H3,(H,20,25)
InChIKeyFBOVRDODNSCNHR-UHFFFAOYSA-N
MW367.34 g/mol
LogP2.25
Rot. Bonds4

About 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one

6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 47023811) has the molecular formula C18H14FN5O3 and a molecular weight of 367.34 g/mol. Its IUPAC name is 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID47023811
Molecular FormulaC18H14FN5O3
Molecular Weight367.34 g/mol
Exact Mass367.11
IUPAC Name6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C(=O)c1ccc2c(c1)NC(=O)CO2)n1nnc(-c2cccc(F)c2)n1
InChIInChI=1S/C18H14FN5O3/c1-10(24-22-18(21-23-24)12-3-2-4-13(19)7-12)17(26)11-5-6-15-14(8-11)20-16(25)9-27-15/h2-8,10H,9H2,1H3,(H,20,25)
InChIKeyFBOVRDODNSCNHR-UHFFFAOYSA-N
XLogP2.25
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one (CID 47023811) is 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one is CC(C(=O)c1ccc2c(c1)NC(=O)CO2)n1nnc(-c2cccc(F)c2)n1.
What is the InChIKey of 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FBOVRDODNSCNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3/c1-10(24-22-18(21-23-24)12-3-2-4-13(19)7-12)17(26)11-5-6-15-14(8-11)20-16(25)9-27-15/h2-8,10H,9H2,1H3,(H,20,25).
What are the key properties of 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one?
6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 367.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 47023811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).